PC-Compounds ::= { { id { id cid 5307716 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 24, 25, 25, 25, 26 }, aid2 { 7, 9, 11, 14, 21, 37, 5, 21, 23, 23, 24, 26, 23, 26, 8, 13, 10, 12, 10, 15, 16, 18, 27, 28, 14, 29, 17, 30, 17, 19, 31, 20, 32, 33, 34, 35, 36, 20, 38, 39, 22, 24, 40, 25, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 37378, 10, -4 }, { -17687, 10, -4 }, { -38807, 10, -4 }, { -46472, 10, -4 }, { -43476, 10, -4 }, { -5916, 10, -3 }, { 24024, 10, -4 }, { 16865, 10, -4 }, { 39091, 10, -4 }, { 26389, 10, -4 }, { 48185, 10, -4 }, { 2775, 10, -4 }, { 17812, 10, -4 }, { -358, 10, -3 }, { 50839, 10, -4 }, { 25359, 10, -4 }, { 3847, 10, -4 }, { 52084, 10, -4 }, { 49561, 10, -4 }, { 37019, 10, -4 }, { -26428, 10, -4 }, { -24029, 10, -4 }, { -48593, 10, -4 }, { -34979, 10, -4 }, { -32421, 10, -4 }, { -55598, 10, -4 }, { 56762, 10, -4 }, { 45107, 10, -4 }, { -278, 10, -3 }, { 23479, 10, -4 }, { 60663, 10, -4 }, { 15648, 10, -4 }, { -1172, 10, -4 }, { 55422, 10, -4 }, { 6025, 10, -3 }, { 43646, 10, -4 }, { -21552, 10, -4 }, { 58495, 10, -4 }, { 36261, 10, -4 }, { -14974, 10, -4 }, { -39798, 10, -4 }, { -33437, 10, -4 }, { -22407, 10, -4 }, { -62063, 10, -4 } }, y { { 9299, 10, -4 }, { 14474, 10, -4 }, { 4866, 10, -4 }, { -14962, 10, -4 }, { 13707, 10, -4 }, { -2282, 10, -4 }, { 12554, 10, -4 }, { 941, 10, -4 }, { -4, 10, -1 }, { -9524, 10, -4 }, { 18637, 10, -4 }, { 1594, 10, -4 }, { 2481, 10, -3 }, { 13778, 10, -4 }, { -11479, 10, -4 }, { -23222, 10, -4 }, { 25203, 10, -4 }, { 19161, 10, -4 }, { -25025, 10, -4 }, { -30831, 10, -4 }, { 4703, 10, -4 }, { -5149, 10, -4 }, { -4841, 10, -4 }, { -15115, 10, -4 }, { -2623, 10, -3 }, { 8933, 10, -4 }, { 1574, 10, -3 }, { 28536, 10, -4 }, { -736, 10, -3 }, { 33767, 10, -4 }, { -7089, 10, -4 }, { -27895, 10, -4 }, { 34633, 10, -4 }, { 9362, 10, -4 }, { 26292, 10, -4 }, { 22288, 10, -4 }, { 23275, 10, -4 }, { -31112, 10, -4 }, { -41386, 10, -4 }, { -6114, 10, -4 }, { -25653, 10, -4 }, { -35866, 10, -4 }, { -25572, 10, -4 }, { 13839, 10, -4 } }, z { { 149, 10, -4 }, { -287, 10, -4 }, { -3889, 10, -4 }, { 7343, 10, -4 }, { -13092, 10, -4 }, { -8977, 10, -4 }, { 504, 10, -4 }, { -2409, 10, -4 }, { -289, 10, -3 }, { -4555, 10, -4 }, { 2623, 10, -4 }, { -2679, 10, -4 }, { 3166, 10, -4 }, { -36, 10, -4 }, { -4275, 10, -4 }, { -7771, 10, -4 }, { 284, 10, -3 }, { 17295, 10, -4 }, { -7462, 10, -4 }, { -9188, 10, -4 }, { 2666, 10, -4 }, { 11469, 10, -4 }, { -1527, 10, -4 }, { 13424, 10, -4 }, { 23297, 10, -4 }, { -15738, 10, -4 }, { -3537, 10, -4 }, { -899, 10, -4 }, { -5297, 10, -4 }, { 5468, 10, -4 }, { -2912, 10, -4 }, { -9146, 10, -4 }, { 4902, 10, -4 }, { 20867, 10, -4 }, { 18792, 10, -4 }, { 23533, 10, -4 }, { -354, 10, -3 }, { -8595, 10, -4 }, { -11661, 10, -4 }, { 17317, 10, -4 }, { 31353, 10, -4 }, { 18219, 10, -4 }, { 27624, 10, -4 }, { -22859, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050FD4400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 725869, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 51071, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "105312 117 16950827147571911103", "10835480 77 18409722967679414685", "11135609 12 17968958507695234833", "11719270 70 18340480158458875816", "11796584 16 17894908550899966384", "12236239 1 17060620014554820861", "12596602 18 16486974046035175507", "13402501 40 18335423460916012447", "13533116 47 17989202646507161161", "13544592 145 18187646886508658037", "13544653 18 18343026562120302748", "13583140 156 18268712877917815567", "140371 6 18335989747917176033", "14251757 17 18333453136152650947", "14386348 63 18335142007382054473", "14790565 3 17691128553960359548", "14866123 147 17907868301547348793", "14910302 57 17749665195090301911", "15183329 4 17603862270088528167", "15352361 1 18339929212184672830", "16994733 274 16516550926920280454", "17349148 13 16988846081557799151", "19958102 18 17750223734629242367", "200 152 17917991689919725041", "20028762 73 17774716464145258774", "20645477 70 18341327821161073614", "21033650 10 16878791474039844005", "21279426 13 18263639581186404261", "221490 88 18339090306777918662", "2215653 11 18408599245747460175", "22224240 67 17916290805872568488", "22393880 68 18113336401451021939", "23559900 14 18333733515675375796", "23572383 38 18408322198333827666", "239999 70 18333449850887505192", "3004659 81 18187365389914718590", "314194 84 18131067147144782021", "32027 91 18264208015549773234", "3421961 26 18343022160321811912", "3882209 13 17109289630244513063", "4015057 19 18341608231302782617", "4073 2 18334580148092123569", "4403749 210 17765982180187064320", "46194498 28 17823424962388548021", "508706 21 17894633694948549611", "5104073 3 18272092651997083568", "5283173 99 18187641345758747061", "59755656 215 18411983564318513726", "9709674 26 18334861653597607883" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50518, 10, -2 }, { 1389, 10, -2 }, { 316, 10, -2 }, { 139, 10, -2 }, { 738, 10, -2 }, { 99, 10, -2 }, { 55, 10, -2 }, { 269, 10, -2 }, { -179, 10, -2 }, { -34, 10, -1 }, { 39, 10, -2 }, { 134, 10, -2 }, { 5, 10, -1 }, { 376, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 113774, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 263, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 35, 27, 16, 3, 26, 8, 36, 28, 4, 19, 33, 11, 20, 17, 18, 7, 34, 12, 22, 32, 30, 29, 21, 31, 9, 23, 15, 24, 10, 2, 13, 5, 6, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 0.05", "11 0.26", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.6", "20 -0.15", "21 0.07", "22 -0.14", "23 0.31", "24 0.37", "25 0.06", "26 0.37", "29 0.15", "3 0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.58", "40 0.15", "44 0.15", "5 -0.71", "6 -0.57", "7 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 cation", "1 2 cation", "1 2 donor", "1 4 acceptor", "4 3 4 6 23 cation", "5 1 7 8 9 10 rings", "5 3 5 6 23 26 rings", "6 3 4 21 22 23 24 rings", "6 7 8 12 13 14 17 rings", "6 9 10 15 16 19 20 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }